CID 199944

Brn 0517755

Structural Information

Molecular Formula
C6H7N5O
SMILES
COC1=NC(=NC(=N1)N)CC#N
InChI
InChI=1S/C6H7N5O/c1-12-6-10-4(2-3-7)9-5(8)11-6/h2H2,1H3,(H2,8,9,10,11)
InChIKey
QTARBDOAGYATHI-UHFFFAOYSA-N
Compound name
2-(4-amino-6-methoxy-1,3,5-triazin-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

165.06506 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.07234 129.7
[M+Na]+ 188.05428 139.8
[M-H]- 164.05778 128.3
[M+NH4]+ 183.09888 143.8
[M+K]+ 204.02822 138.6
[M+H-H2O]+ 148.06232 114.7
[M+HCOO]- 210.06326 147.8
[M+CH3COO]- 224.07891 192.6
[M+Na-2H]- 186.03973 136.8
[M]+ 165.06451 124.8
[M]- 165.06561 124.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.